2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C32H28Br2O5 — CID 10122338

About 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 10122338) has the molecular formula C32H28Br2O5 and a molecular weight of 652.38 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• PubChem CID: 10122338
• Molecular Formula: C32H28Br2O5
• Molecular Weight: 652.38 g/mol
• Exact Mass: 650.03
• IUPAC Name: 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
• SMILES: Cc1cccc(C(=O)c2cc(OCc3ccccc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
• InChI: InChI=1S/C32H28Br2O5/c1-19(2)24-16-29(39-32-26(33)13-22(14-27(32)34)15-30(35)36)25(31(37)23-11-7-8-20(3)12-23)17-28(24)38-18-21-9-5-4-6-10-21/h4-14,16-17,19H,15,18H2,1-3H3,(H,35,36)
• InChIKey: OSWOGGVAFZSHJB-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.38
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The IUPAC name of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 10122338) is 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is Cc1cccc(C(=O)c2cc(OCc3ccccc3)c(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.

What is the InChIKey of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

The InChIKey is OSWOGGVAFZSHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Br2O5/c1-19(2)24-16-29(39-32-26(33)13-22(14-27(32)34)15-30(35)36)25(31(37)23-11-7-8-20(3)12-23)17-28(24)38-18-21-9-5-4-6-10-21/h4-14,16-17,19H,15,18H2,1-3H3,(H,35,36).

What are the key properties of 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?

2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 652.38 g/mol, XLogP of 8.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 10122338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).